(8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate

C24H30O3 — CID 163019994

IUPAC(8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate
SMILESCC1=CC(OC(=O)C=Cc2ccccc2)C2(C)C=CC(C(C)C)C2(O)CC1
InChIInChI=1S/C24H30O3/c1-17(2)20-13-14-23(4)21(16-18(3)12-15-24(20,23)26)27-22(25)11-10-19-8-6-5-7-9-19/h5-11,13-14,16-17,20-21,26H,12,15H2,1-4H3
InChIKeyCSTQRRVKUOEJIE-UHFFFAOYSA-N
MW366.50 g/mol
LogP4.93
Rot. Bonds4

About (8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate

(8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate (PubChem CID 163019994) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is (8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate
PubChem CID163019994
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name(8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate
SMILESCC1=CC(OC(=O)C=Cc2ccccc2)C2(C)C=CC(C(C)C)C2(O)CC1
InChIInChI=1S/C24H30O3/c1-17(2)20-13-14-23(4)21(16-18(3)12-15-24(20,23)26)27-22(25)11-10-19-8-6-5-7-9-19/h5-11,13-14,16-17,20-21,26H,12,15H2,1-4H3
InChIKeyCSTQRRVKUOEJIE-UHFFFAOYSA-N
XLogP4.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate?
The IUPAC name of (8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate (CID 163019994) is (8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate.
What is the SMILES notation for (8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate?
The canonical SMILES for (8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate is CC1=CC(OC(=O)C=Cc2ccccc2)C2(C)C=CC(C(C)C)C2(O)CC1.
What is the InChIKey of (8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate?
The InChIKey is CSTQRRVKUOEJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3/c1-17(2)20-13-14-23(4)21(16-18(3)12-15-24(20,23)26)27-22(25)11-10-19-8-6-5-7-9-19/h5-11,13-14,16-17,20-21,26H,12,15H2,1-4H3.
What are the key properties of (8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate?
(8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate has a molecular weight of 366.50 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate is sourced from PubChem (CID 163019994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).